arXiv:2607. 02915v1 Announce Type: cross Abstract: In many scientific and engineering domains, maximizing discovery within a limited sampling budget demands strategic, observation-guided exploration.
By Binglin Ji, Anindya Sarkar, Hengchang Lu, Jens Sj\"olund, Yevgeniy Vorobeychik
arXiv:2607. 02834v1 Announce Type: new Abstract: Molecular optimization often starts from a pretrained generative model that captures a broad prior over valid molecular structures.
By Trevor Chen, Ariel Dai, Jason Yang, Riccardo De Santi, Daniel Khalil, Wenda Chu, Nate Gruver, Pranav Murugan, Alexander F. G. Goldberg, Maruan Al-Shedivat, Yisong Yue
arXiv:2608. 13800v1 Announce Type: new Abstract: Transition path sampling (TPS) aims to efficiently generate rare molecular transition trajectories between metastable states and is essential for understanding biomolecular mechanisms.
By Jingqian Liu, Yu-Hsiang Wang, Yanru Qu, Ge Liu
arXiv:2606. 08375v1 Announce Type: new Abstract: All-atom generative modeling of 3D biomolecular complexes has emerged as the dominant paradigm for predicting the structure of proteins and protein-ligand systems.
By Gianluca Scarpellini, Ron Shprints, Peter Holderrieth, Juno Nam, Pranav Murugan, Rafael G\'omez-Bombarelli, Tommi Jaakola, Maruan Al-Shedivat, Nicholas Matthew Boffi, Avishek Joey Bose
arXiv:2510. 11711v3 Announce Type: replace Abstract: This paper proposes a synergy of amortised and particle-based methods for sampling from distributions defined by unnormalised density functions.
By Sanghyeok Choi, Sarthak Mittal, V\'ictor Elvira, Jinkyoo Park, Esmeralda S. Whitammer
arXiv:2510. 09976v2 Announce Type: replace Abstract: Vision-Language-Action (VLA) models such as OpenVLA, Octo, and $\pi_0$ have shown strong generalization by leveraging large-scale demonstrations, yet their performance is still fundamentally constrained by the quality and coverage of supervised data.
By Mingyang Lyu, Yinqian Sun, Erliang Lin, Huangrui Li, Ruolin Chen, Feifei Zhao, Yi Zeng
arXiv:2601. 14430v2 Announce Type: replace-cross Abstract: Controlling generative models is computationally expensive.
By Peter Potaptchik, Adhi Saravanan, Abbas Mammadov, Alvaro Prat, Michael S. Albergo, Yee Whye Teh
arXiv:2608. 08770v1 Announce Type: cross Abstract: Diffusion models are increasingly used as controllable samplers, whose generations can be steered at inference time according to a chosen reward function.
By Samuel Howard, Nikolas N\"usken
arXiv:2606. 25265v1 Announce Type: new Abstract: Particle-based variational inference (ParVI) methods approximate an intractable target distribution by evolving an ensemble of interacting samples.
By Vincent Pacelli, Akash Ratheesh, Evangelos Theodorou
arXiv:2604. 27147v3 Announce Type: replace-cross Abstract: In generative modeling, we often wish to produce samples that maximize a user-specified reward such as aesthetic quality or alignment with human preferences, a problem known as \textit{guidance}.
By Jerry Y. Huang, Justin Lin, Sheel Shah, Kartik Nair, Nicholas M. Boffi
Particle-based variational inference (ParVI) methods approximate an intractable target distribution by evolving an ensemble of interacting samples. Existing approaches rely predominantly on kernel-based repulsion (e.
Diffusion models are increasingly used as controllable samplers, whose generations can be steered at inference time according to a chosen reward function. While such rewards are typically defined on individual samples, for many applications it is desirable to steer according to distribution-level rewards, for example to calibrate with population-level information or to encourage diversity.